*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2463.6933249387348 (Hartree) NormRD=8879.5844533434247 SCF= 2 Eeigen=-2218.5216201315375 (Hartree) NormRD=8457.8106628515670 SCF= 3 Eeigen=-2215.1268642846730 (Hartree) NormRD=8087.1721567584673 SCF= 4 Eeigen=-2207.3721914223961 (Hartree) NormRD=1957.9031577450767 SCF= 5 Eeigen=-1922.2169658601888 (Hartree) NormRD=275.6594570643321 SCF= 6 Eeigen=-1886.2580624631175 (Hartree) NormRD= 39.2836129195847 SCF= 7 Eeigen=-1887.7501513823950 (Hartree) NormRD= 5.7511323811387 SCF= 8 Eeigen=-1885.3509653302485 (Hartree) NormRD= 0.8597064513111 SCF= 9 Eeigen=-1884.8036320950503 (Hartree) NormRD= 0.1306471909015 SCF= 10 Eeigen=-1884.5071882407492 (Hartree) NormRD= 0.0200262447089 SCF= 11 Eeigen=-1884.4033100000797 (Hartree) NormRD= 0.0030890772367 SCF= 12 Eeigen=-1884.3606784479646 (Hartree) NormRD= 0.0004779076790 SCF= 13 Eeigen=-1884.3447357069970 (Hartree) NormRD= 0.0000740789015 SCF= 14 Eeigen=-1884.3386431041956 (Hartree) NormRD= 0.0000114888296 SCF= 15 Eeigen=-1884.3363853830335 (Hartree) NormRD= 0.0000017819131 SCF= 16 Eeigen=-1884.3355529706218 (Hartree) NormRD= 0.0000002762700 SCF= 17 Eeigen=-1884.3352528993803 (Hartree) NormRD= 0.0000000427829 SCF= 18 Eeigen=-1884.3352614794994 (Hartree) NormRD= 0.0000000066640 SCF= 19 Eeigen=-1884.3352089657910 (Hartree) NormRD= 0.0000000010451 SCF= 20 Eeigen=-1884.3350842677246 (Hartree) NormRD= 0.0000000001558 SCF= 21 Eeigen=-1884.3350956282713 (Hartree) NormRD= 0.0000000000246 SCF= 22 Eeigen=-1884.3350951314262 (Hartree) NormRD= 0.0000000000201 SCF= 23 Eeigen=-1884.3350951215177 (Hartree) NormRD= 0.0000000000200 SCF= 24 Eeigen=-1884.3350951172190 (Hartree) NormRD= 0.0000000000200 SCF= 25 Eeigen=-1884.3350951129348 (Hartree) NormRD= 0.0000000000199 SCF= 26 Eeigen=-1884.3350951086429 (Hartree) NormRD= 0.0000000000199 SCF= 27 Eeigen=-1884.3350951043935 (Hartree) NormRD= 0.0000000000199 SCF= 28 Eeigen=-1884.3350951001303 (Hartree) NormRD= 0.0000000000198 SCF= 29 Eeigen=-1884.3350950958761 (Hartree) NormRD= 0.0000000000198 SCF= 30 Eeigen=-1884.3350950916365 (Hartree) NormRD= 0.0000000000197 SCF= 31 Eeigen=-1884.3350950874030 (Hartree) NormRD= 0.0000000000197 SCF= 32 Eeigen=-1884.3350950831789 (Hartree) NormRD= 0.0000000000197 SCF= 33 Eeigen=-1884.3350950789570 (Hartree) NormRD= 0.0000000000196 SCF= 34 Eeigen=-1884.3350950747520 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-1884.3350950705476 (Hartree) NormRD= 0.0000000000195 SCF= 36 Eeigen=-1884.3350950663723 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-1884.3350950621714 (Hartree) NormRD= 0.0000000000195 SCF= 38 Eeigen=-1884.3350950580007 (Hartree) NormRD= 0.0000000000194 SCF= 39 Eeigen=-1884.3350950538374 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-1884.3350950496799 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.5026769343667 n= 2 l= 0 -79.1356099519395 n= 2 l= 1 -70.3997336015486 n= 3 l= 0 -12.1612077704285 n= 3 l= 1 -9.3612857992917 n= 3 l= 2 -4.6403309730150 n= 4 l= 0 -1.4440838124890 n= 4 l= 1 -0.7882029206562 n= 5 l= 0 -0.0746472260515 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1884.3350950496799 Ekin = 3258.6656615907345 EHart = 1325.9626343360846 Exc = -101.3979435604257 Eec = -7660.5472648368313 Etot = Ekin + EHart + Exc + Eec Etot = -3177.3169124704377 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.44184418806934 l mu 0 1 -0.07489076917757 l mu 0 2 0.41472040491542 l mu 0 3 1.18492723292800 l mu 0 4 2.21561120504331 l mu 1 0 -0.78603231816925 l mu 1 1 0.05390345498379 l mu 1 2 0.58033544475152 l mu 1 3 1.38449232960344 l mu 1 4 2.43946848853492 l mu 2 0 0.00534466343507 l mu 2 1 0.33387358394140 l mu 2 2 0.93434909018988 l mu 2 3 1.77888411893497 l mu 2 4 2.85094482591899 l mu 3 0 0.32586031982348 l mu 3 1 0.80114140830868 l mu 3 2 1.44754267881411 l mu 3 3 2.30443124969044 l mu 3 4 3.38293436163140 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5